LAMMPS (22 Oct 2020)
  using 1 OpenMP thread(s) per MPI task
# demo for atom style template simulating a cyclohexane methane mixture
# part 2: continuing from data file

units real
boundary p p p
molecule cychex cyclohexane.mol
Read molecule template cychex:
  1 molecules
  6 atoms with max type 1
  6 bonds with max type 1
  6 angles with max type 1
  6 dihedrals with max type 1
  0 impropers with max type 0
atom_style molecular

pair_style lj/cut 12.0
pair_modify mix geometric tail yes
bond_style harmonic
angle_style harmonic
dihedral_style harmonic

read_data molecular-mix.data
Reading data file ...
  orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  3872 atoms
  reading velocities ...
  3872 velocities
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  scanning dihedrals ...
  2 = max dihedrals/atom
  reading bonds ...
  3072 bonds
  reading angles ...
  3072 angles
  reading dihedrals ...
  3072 dihedrals
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0.0      0.0      0.0     
  special bond factors coul:  0.0      0.0      0.0     
     2 = max # of 1-2 neighbors
     2 = max # of 1-3 neighbors
     4 = max # of 1-4 neighbors
     5 = max # of special neighbors
  special bonds CPU = 0.001 seconds
  read_data CPU = 0.039 seconds

thermo 100

fix 1 all nvt temp 300.0 300.0 1.0
# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu
run 2000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 14
  ghost atom cutoff = 14
  binsize = 7, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.101 | 8.197 | 8.483 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0    297.79426   -4928.7403    1686.5107    193.93377    11481.089 
     100    298.75001   -4870.5672    1619.1613    195.78563    8813.1303 
     200     301.9265   -4884.8594    1745.0359    344.02042     11561.79 
     300    298.78957   -4854.0769    1638.3567    231.92774    9180.5245 
     400          302   -4951.4895    1664.5419    197.74463    10784.638 
     500    299.17946   -4983.7996    1615.0068    83.354011     9578.745 
     600    294.32777   -5000.7554    1591.1992   -13.391775    9181.3926 
     700    300.90925   -4959.9309    1653.6347    165.81003    11121.514 
     800    293.14833   -4895.5912    1707.8754    194.83943     8397.927 
     900     299.0508   -5032.8395    1726.0885    143.91128    11478.847 
    1000    295.15206   -4888.4533    1777.4719    294.69437     8388.738 
    1100    301.13534   -5004.2113     1761.645    232.14877    11246.198 
    1200    296.93159   -4944.3223    1703.1744    185.06123    8808.4178 
    1300    300.79377   -5011.7826     1642.093    101.08422    10390.705 
    1400    295.85952   -4987.9927    1708.8415    134.68768      9680.88 
    1500    296.37146    -5009.887    1637.2239    47.082942    9235.3487 
    1600    298.68972   -4962.1273     1747.402    231.77054    10941.114 
    1700    299.03141   -5022.0046    1755.8881    184.32195     8248.312 
    1800    297.26645   -5023.9459    1740.9512    147.07837     11357.02 
    1900    293.16007   -5023.8887    1754.1333    112.93534    7969.1102 
    2000    307.66497   -5046.5928    1803.9999    307.46576    11249.704 
Loop time of 4.33662 on 4 procs for 2000 steps with 3872 atoms

Performance: 39.847 ns/day, 0.602 hours/ns, 461.188 timesteps/s
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.6239     | 3.6669     | 3.7143     |   1.8 | 84.56
Bond    | 0.14954    | 0.15355    | 0.15614    |   0.7 |  3.54
Neigh   | 0.17931    | 0.17933    | 0.17934    |   0.0 |  4.14
Comm    | 0.23604    | 0.28181    | 0.32663    |   6.5 |  6.50
Output  | 0.00034802 | 0.00069388 | 0.0017292  |   0.0 |  0.02
Modify  | 0.029915   | 0.036141   | 0.039601   |   1.9 |  0.83
Other   |            | 0.01821    |            |       |  0.42

Nlocal:        968.000 ave         979 max         948 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Nghost:        6321.25 ave        6336 max        6309 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs:       192540.0 ave      195406 max      187182 min
Histogram: 1 0 0 0 0 0 1 0 0 2

Total # of neighbors = 770161
Ave neighs/atom = 198.90522
Ave special neighs/atom = 3.9669421
Neighbor list builds = 35
Dangerous builds = 0
Total wall time: 0:00:04
